structuretoolkit.build.surface.high_index_surface

structuretoolkit.build.surface.high_index_surface(element: str, crystal_structure: str, lattice_constant: float, terrace_orientation: list | None = None, step_orientation: list | None = None, kink_orientation: list | None = None, step_down_vector: list | None = None, length_step: int = 3, length_terrace: int = 3, length_kink: int = 1, layers: int = 60, vacuum: int = 10) → Atoms

Gives a slab positioned at the bottom with the high index surface computed by high_index_surface_info(). :param element: The parent element eq. “N”, “O”, “Mg” etc. :type element: str :param crystal_structure: The crystal structure of the lattice :type crystal_structure: str :param lattice_constant: The lattice constant :type lattice_constant: float :param terrace_orientation: The miller index of the terrace. default: [1,1,1] :type terrace_orientation: list :param step_orientation: The miller index of the step. default: [1,1,0] :type step_orientation: list :param kink_orientation: The miller index of the kink. default: [1,1,1] :type kink_orientation: list :param step_down_vector: The direction for stepping down from the step to next terrace. default: [1,1,0] :type step_down_vector: list :param length_terrace: The length of the terrace along the kink direction in atoms. default: 3 :type length_terrace: int :param length_step: The length of the step along the step direction in atoms. default: 3 :type length_step: int :param length_kink: The length of the kink along the kink direction in atoms. default: 1 :type length_kink: int :param layers: Number of layers of the high_index_surface. default: 60 :type layers: int :param vacuum: Thickness of vacuum on the top of the slab. default:10 :type vacuum: float

Returns:

ase.atoms.Atoms instance Required surface

Return type:

slab